startup.py

import subprocess
subprocess.call(['sh', './startup.sh'])

import os
import sys
pwd = os.getcwd()
sys.path.append(f'{pwd}/lddm')
sys.path.append(f'{pwd}/lddm/drugon')
os.environ["PATH"] = f'{pwd}/bin' + os.pathsep + os.environ.get("PATH", "")
main_checkpoint_path = f'{pwd}/models/20250917_lddm_dedoco_newDyn_oldGVPGNN_NoArom_NoRBF_sigma2exp_epoch799.ckpt'
anchor_checkpoint_path = f'{pwd}/models/20250910_lddm_dedoco_GVPGNN_NoArom_NoRBF_sigma2exp_anchors1.0_epoch799.ckpt'
reference_3d_validity_pdb_path = f'{pwd}/reference_3d_validity_pdb/pdb_ligands.sdf'
reduce_path = f'{pwd}/bin/reduce'

os.chdir('lddm/drugon')
print("Current directory:", os.getcwd())

users = {}
print(os.environ.get('AUTH_USERS'))
for line in os.environ.get('AUTH_USERS').split('\n'):
    parts = line.split(' ')
    if len(parts) == 2:
        users[parts[0]] = parts[1]

def auth(username, password):
    if username not in users:
        return False
    return users[username] == password

from app import start

start(
    main_checkpoint=main_checkpoint_path,
    anchor_checkpoint=anchor_checkpoint_path,
    reference_3d_validity_pdb=reference_3d_validity_pdb_path,
    reduce=reduce_path,
    auth=auth
)